Information card for entry 4029089

Structure parameters

• Formula: C30 H24 Cl3 N7
• Calculated formula: C30 H24 Cl3 N7
• SMILES: ClC(Cl)Cl.N#CC(=C(/C=C(\C(=C(C#N)C#N)c1ccc(N2CCCC2)cc1)C#N)c1ccc(N(C)C)cc1)C#N
• Title of publication: One-pot access to push-pull oligoenes by sequential [2 + 2] cycloaddition-retroelectrocyclization reactions.
• Authors of publication: Jayamurugan, Govindasamy; Finke, Aaron D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Diederich, François
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 426 - 431
• a: 9.1862 ± 0.0003 Å
• b: 11.9442 ± 0.0005 Å
• c: 14.8114 ± 0.0005 Å
• α: 106.527 ± 0.002°
• β: 97.798 ± 0.002°
• γ: 110.162 ± 0.002°
• Cell volume: 1412.33 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No